Chemical Components in the PDB

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C7K : Summary

Code

C7K

One-letter code

X

Molecule name

12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid

Formula

C18 H26 N4 O5

Formal charge

0

Molecular weight

378.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCCCCCCCCCCNc1ccc(c2nonc12)[N](=O)=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(c2c(c1NCCCCCCCCCCCC(=O)O)non2)N(=O)=O
Canonical SMILES CACTVS 3.385 OC(=O)CCCCCCCCCCCNc1ccc(c2nonc12)[N](=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c2c(c1NCCCCCCCCCCCC(=O)O)non2)N(=O)=O

IUPAC InChI

InChI=1S/C18H26N4O5/c23-16(24)10-8-6-4-2-1-3-5-7-9-13-19-14-11-12-15(22(25)26)18-17(14)20-27-21-18/h11-12,19H,1-10,13H2,(H,23,24)

IUPAC InChI key

YPOHVKMXKUSZRL-UHFFFAOYSA-N
C7K

wwPDB Information

Atom count

53 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-16

Last modified at

2017-12-08

Status

Released

Obsoleted

Not Assigned